benzyl 2-bromo-1-methylimidazole-4-carboxylate

C12H11BrN2O2 — CID 70980972

IUPACbenzyl 2-bromo-1-methylimidazole-4-carboxylate
SMILESCn1cc(C(=O)OCc2ccccc2)nc1Br
InChIInChI=1S/C12H11BrN2O2/c1-15-7-10(14-12(15)13)11(16)17-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyMVYNUBZBLNDABB-UHFFFAOYSA-N
MW295.14 g/mol
LogP2.54
Rot. Bonds3

About benzyl 2-bromo-1-methylimidazole-4-carboxylate

benzyl 2-bromo-1-methylimidazole-4-carboxylate (PubChem CID 70980972) has the molecular formula C12H11BrN2O2 and a molecular weight of 295.14 g/mol. Its IUPAC name is benzyl 2-bromo-1-methylimidazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 2-bromo-1-methylimidazole-4-carboxylate
PubChem CID70980972
Molecular FormulaC12H11BrN2O2
Molecular Weight295.14 g/mol
Exact Mass294.00
IUPAC Namebenzyl 2-bromo-1-methylimidazole-4-carboxylate
SMILESCn1cc(C(=O)OCc2ccccc2)nc1Br
InChIInChI=1S/C12H11BrN2O2/c1-15-7-10(14-12(15)13)11(16)17-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyMVYNUBZBLNDABB-UHFFFAOYSA-N
XLogP2.54
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl 2-bromo-1-methylimidazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dibenzyl 1-methylimidazole-2,4-dicarboxylate
CID 139429649
benzyl 1-methyl-2-(1-methylpyrazol-4-yl)imidazole-4-carboxylate
CID 70981716
benzyl 1-bromoimidazole-4-carboxylate;hydrochloride
CID 174764433
benzyl 5-aminoimidazo[1,2-c]quinazoline-2-carboxylate
CID 138721164
benzyl 1-(2-aminoethyl)imidazole-4-carboxylate
CID 107499261
benzyl 1-iodotriazole-4-carboxylate
CID 155038216
benzyl 1-[bis(4-phenylmethoxycarbonyltriazol-1-yl)methyl]triazole-4-carboxylate
CID 139186683
3-O-benzyl 5-O-methyl 1-methylpyrazole-3,5-dicarboxylate
CID 10956696
benzyl 5-(bromomethyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 138667259
benzyl 5-(dibromomethyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 155058357
benzyl 4-bromobenzoate
CID 603177
benzyl benzoate
CID 2345

Frequently Asked Questions

What is the IUPAC name of benzyl 2-bromo-1-methylimidazole-4-carboxylate?
The IUPAC name of benzyl 2-bromo-1-methylimidazole-4-carboxylate (CID 70980972) is benzyl 2-bromo-1-methylimidazole-4-carboxylate.
What is the SMILES notation for benzyl 2-bromo-1-methylimidazole-4-carboxylate?
The canonical SMILES for benzyl 2-bromo-1-methylimidazole-4-carboxylate is Cn1cc(C(=O)OCc2ccccc2)nc1Br.
What is the InChIKey of benzyl 2-bromo-1-methylimidazole-4-carboxylate?
The InChIKey is MVYNUBZBLNDABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2/c1-15-7-10(14-12(15)13)11(16)17-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3.
What are the key properties of benzyl 2-bromo-1-methylimidazole-4-carboxylate?
benzyl 2-bromo-1-methylimidazole-4-carboxylate has a molecular weight of 295.14 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-bromo-1-methylimidazole-4-carboxylate is sourced from PubChem (CID 70980972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).